2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate

C13H21NO4 — CID 121229905

IUPAC2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1C2CCN(C(=O)OC(C)(C)C)C21
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)9-8-6-7-14(10(8)9)12(16)18-13(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyAFZOQLDLDMCJHT-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.80
Rot. Bonds2

About 2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate

2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 121229905) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID121229905
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1C2CCN(C(=O)OC(C)(C)C)C21
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)9-8-6-7-14(10(8)9)12(16)18-13(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyAFZOQLDLDMCJHT-UHFFFAOYSA-N
XLogP1.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 121229905) is 2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)C1C2CCN(C(=O)OC(C)(C)C)C21.
What is the InChIKey of 2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is AFZOQLDLDMCJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-17-11(15)9-8-6-7-14(10(8)9)12(16)18-13(2,3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of 2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O-ethyl 2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 121229905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).